Quantum-Chemical study with Application of the PCM Model on Correlation Between Biological Activity and Molecular Structure of 5-Amino-3-methylisoxazole-4-carboxylic Acid Hydrazide Schiff Base Derivatives

• Autorzy: Jezierska, A. , J. Panek , Ryng, S. , Zimecki, M. , Fedorowicz, A. , Koll, A.
• Języki publikacji: EN

Abstrakty

EN

Theoretical calculations on 5-amino-3-methylisoxazole-4-carboxylic acid hydrazide Schiff base derivatives using Polarizable Continuum Model in order to account for water solvation effects are presented. The compounds studied exhibit biological (immunosuppressing or immunostimulating) activity, measured experimentally in various assays. The quantum chemical DFT calculations are used to obtain electronic descriptors of molecular structure. These descriptors, together with other physicochemical parameters, are used to derive quantitative relationships between the structure and the biological activity.

Słowa kluczowe

EN

5-amino-3-methylisoxazole-4-carboxylic acid hydrazide Schiff base derivatives; immunological activity; PCM model

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 9
• Strony: 1255-1262
• Opis fizyczny: Bibliogr. 9 poz., rys.

Twórcy

autor

Jezierska, A.

• University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

autor

J. Panek

• University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

autor

Ryng, S.

• University of Medicine, Faculty of Pharmacy, Department of Organic Chemistry, 9 Grodzka, 50-137 Wroclaw

autor

Zimecki, M.

• University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland
• Institute ofImmunology and Experimental Therapy, Polish Academy of Sciences, Department of Experimental Therapy, 12 Weigla, 53-114 Wroclaw, Poland

autor

Fedorowicz, A.

• University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

autor

Koll, A.

• University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

Bibliografia

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